@MOLECULE DB02081 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9063 1.1340 1.3496 O.2 1 noname -0.2970 2 C1 -2.1651 -0.0888 1.3356 C.2 1 noname 0.1375 3 C2 -1.1976 -1.0904 0.6225 C.3 1 noname 0.0219 4 C3 -3.4370 -0.6190 2.0194 C.3 1 noname 0.0219 5 C4 -1.8203 -1.9039 -0.5583 C.3 1 noname -0.0432 6 C5 0.0336 -0.3012 0.0861 C.3 1 noname -0.0181 7 C6 -4.4798 -0.8828 0.9089 C.3 1 noname -0.0432 8 C7 -3.1190 -1.9295 2.7422 C.3 1 noname -0.0181 9 C8 -2.9722 -2.8631 -0.1451 C.3 1 noname -0.0526 10 C9 0.6766 0.6632 1.0089 C.2 1 noname -0.0502 11 C10 -4.3633 -2.2074 0.0860 C.3 1 noname -0.0526 12 C11 -4.3261 -2.4326 3.3912 C.2 1 noname -0.0502 13 C12 0.3497 2.0574 0.8327 C.2 1 noname -0.0478 14 C13 1.5351 0.2128 2.0737 C.2 1 noname -0.0478 15 C14 -4.2835 -3.6191 4.1142 C.2 1 noname -0.0478 16 C15 -5.5180 -1.7252 3.2862 C.2 1 noname -0.0478 17 C16 0.8088 3.0113 1.7937 C.2 1 noname -0.0354 18 C17 2.0130 1.1758 3.0181 C.2 1 noname -0.0354 19 C18 -5.4328 -4.0981 4.7321 C.2 1 noname -0.0354 20 C19 -6.6673 -2.2042 3.9041 C.2 1 noname -0.0354 21 C20 1.6187 2.5474 2.8754 C.2 1 noname -0.0254 22 C21 -6.6247 -3.3907 4.6270 C.2 1 noname -0.0254 23 C22 2.0334 3.4446 3.8096 C.2 1 noname -0.0768 24 C23 -7.7491 -3.8594 5.2316 C.2 1 noname -0.0768 25 N1 2.7571 3.0596 4.7861 N.2 1 noname -0.2746 26 N2 1.6892 4.7043 3.7061 N.3 1 noname -0.1374 27 N3 -8.8424 -3.2105 5.1353 N.2 1 noname -0.2746 28 N4 -7.7090 -4.9775 5.9129 N.3 1 noname -0.1374 29 H1 -0.9271 -1.8269 1.3791 H 1 noname 0.0386 30 H2 -3.8113 0.0955 2.7526 H 1 noname 0.0386 31 H3 -2.2762 -1.1663 -1.2186 H 1 noname 0.0274 32 H4 -1.0221 -2.5473 -0.9285 H 1 noname 0.0274 33 H5 0.8093 -1.0431 -0.1034 H 1 noname 0.0323 34 H6 -0.3371 0.3201 -0.7292 H 1 noname 0.0323 35 H7 -5.4307 -0.9584 1.4363 H 1 noname 0.0274 36 H8 -4.3198 -0.0835 0.1853 H 1 noname 0.0274 37 H9 -2.8559 -2.6678 1.9847 H 1 noname 0.0323 38 H10 -2.4195 -1.7006 3.5463 H 1 noname 0.0323 39 H11 -3.1072 -3.5332 -0.9941 H 1 noname 0.0267 40 H12 -2.6784 -3.2646 0.8248 H 1 noname 0.0267 41 H13 -4.9145 -2.9433 0.6714 H 1 noname 0.0267 42 H14 -4.7048 -1.9398 -0.9140 H 1 noname 0.0267 43 H15 -0.2407 2.3881 -0.0217 H 1 noname 0.0625 44 H16 1.8175 -0.8362 2.1630 H 1 noname 0.0625 45 H17 -3.3488 -4.1738 4.1965 H 1 noname 0.0625 46 H18 -5.5514 -0.7948 2.7193 H 1 noname 0.0625 47 H19 0.5479 4.0658 1.7040 H 1 noname 0.0630 48 H20 2.6676 0.8693 3.8340 H 1 noname 0.0630 49 H21 -5.3993 -5.0285 5.2990 H 1 noname 0.0630 50 H22 -7.6019 -1.6495 3.8217 H 1 noname 0.0630 51 H23 2.7770 2.0502 4.8130 H 1 noname 0.1888 52 H24 2.4004 5.4205 3.6661 H 1 noname 0.1257 53 H25 0.7128 4.9595 3.6661 H 1 noname 0.1257 54 H26 -9.1930 -3.0024 6.0593 H 1 noname 0.1888 55 H27 -8.5676 -5.4400 6.1756 H 1 noname 0.1257 56 H28 -6.8193 -5.3772 6.1756 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 11 1 13 10 13 2 14 10 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 17 21 2 22 18 21 1 23 19 22 2 24 20 22 1 25 21 23 1 26 22 24 1 27 23 25 2 28 23 26 1 29 24 27 2 30 24 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 11 41 1 44 11 42 1 45 13 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 27 54 1 57 28 55 1 58 28 56 1 @SUBSTRUCTURE 1 noname 1